[4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] dihydrogen phosphate;phosphoric acid

C25H31NO9P2 — CID 173074726

IUPAC[4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] dihydrogen phosphate;phosphoric acid
SMILESCCC(=C(c1ccc(OCCNC)cc1)c1ccc(OP(=O)(O)O)cc1)c1ccccc1.O=P(O)(O)O
InChIInChI=1S/C25H28NO5P.H3O4P/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(14-10-20)30-18-17-26-2)21-11-15-23(16-12-21)31-32(27,28)29;1-5(2,3)4/h4-16,26H,3,17-18H2,1-2H3,(H2,27,28,29);(H3,1,2,3,4)
InChIKeyDAQPGQKNSMIUJD-UHFFFAOYSA-N
MW551.47 g/mol
LogP4.20
Rot. Bonds10

About [4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] dihydrogen phosphate;phosphoric acid

[4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] dihydrogen phosphate;phosphoric acid (PubChem CID 173074726) has the molecular formula C25H31NO9P2 and a molecular weight of 551.47 g/mol. Its IUPAC name is [4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] dihydrogen phosphate;phosphoric acid.

Molecular Properties

Compound Name[4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] dihydrogen phosphate;phosphoric acid
PubChem CID173074726
Molecular FormulaC25H31NO9P2
Molecular Weight551.47 g/mol
Exact Mass551.15
IUPAC Name[4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] dihydrogen phosphate;phosphoric acid
SMILESCCC(=C(c1ccc(OCCNC)cc1)c1ccc(OP(=O)(O)O)cc1)c1ccccc1.O=P(O)(O)O
InChIInChI=1S/C25H28NO5P.H3O4P/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(14-10-20)30-18-17-26-2)21-11-15-23(16-12-21)31-32(27,28)29;1-5(2,3)4/h4-16,26H,3,17-18H2,1-2H3,(H2,27,28,29);(H3,1,2,3,4)
InChIKeyDAQPGQKNSMIUJD-UHFFFAOYSA-N
XLogP4.20
TPSA165.78 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.47
LogP ≤ 54.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride
CID 54613017
3-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 3035880
2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N-methylethanamine
CID 70876118
N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methyl-phenoxyphosphonamidic acid
CID 76835087
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
N,N-dimethyl-6-[4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]peroxyhexan-1-amine
CID 143870390
[4-[(Z)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate
CID 3034369
N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]formamide
CID 176680471
N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-methoxy-N-methylphosphonamidic acid
CID 76835085
[4-[1,2-diphenyl-2-(4-phosphonooxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 155895268
4-[(Z)-1-[4-(2-chloroethoxy)phenyl]-2-phenylbut-1-enyl]phenol
CID 6372844
1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene
CID 67653107

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] dihydrogen phosphate;phosphoric acid?
The IUPAC name of [4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] dihydrogen phosphate;phosphoric acid (CID 173074726) is [4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] dihydrogen phosphate;phosphoric acid.
What is the SMILES notation for [4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] dihydrogen phosphate;phosphoric acid?
The canonical SMILES for [4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] dihydrogen phosphate;phosphoric acid is CCC(=C(c1ccc(OCCNC)cc1)c1ccc(OP(=O)(O)O)cc1)c1ccccc1.O=P(O)(O)O.
What is the InChIKey of [4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] dihydrogen phosphate;phosphoric acid?
The InChIKey is DAQPGQKNSMIUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28NO5P.H3O4P/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(14-10-20)30-18-17-26-2)21-11-15-23(16-12-21)31-32(27,28)29;1-5(2,3)4/h4-16,26H,3,17-18H2,1-2H3,(H2,27,28,29);(H3,1,2,3,4).
What are the key properties of [4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] dihydrogen phosphate;phosphoric acid?
[4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] dihydrogen phosphate;phosphoric acid has a molecular weight of 551.47 g/mol, XLogP of 4.20, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] dihydrogen phosphate;phosphoric acid is sourced from PubChem (CID 173074726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).